ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate

C12H22O2 — CID 140932694

IUPACethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
SMILESCCCCC[C@H]1[C@@H](C)[C@H]1C(=O)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-9(3)11(10)12(13)14-5-2/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyVIZGQHIMFXMUPS-OUAUKWLOSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds6

About ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate

ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate (PubChem CID 140932694) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
PubChem CID140932694
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
SMILESCCCCC[C@H]1[C@@H](C)[C@H]1C(=O)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-9(3)11(10)12(13)14-5-2/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyVIZGQHIMFXMUPS-OUAUKWLOSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate (CID 140932694) is ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate is CCCCC[C@H]1[C@@H](C)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate?
The InChIKey is VIZGQHIMFXMUPS-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-10-9(3)11(10)12(13)14-5-2/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m1/s1.
What are the key properties of ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate?
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate is sourced from PubChem (CID 140932694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).